Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26534
- Core Entity Id
- 32682
- Source Entity Count
- 1
- Preferred Name
- Molephantin
- Name En
- Pubchem Id
- 5281484
- Smiles Canonical
- CC1=CC(=O)C=C(C(C2C(C(C1)OC(=O)C(=C)C)C(=C)C(=O)O2)O)C
- Molecular Formula
- C19H22O6
- Molecular Weight
- 346.3790
- Inchikey
- LXINRHXYVUTAMQ-UKKSPWLWSA-N
- Inchi
- InChI=1S/C19H22O6/c1-9(2)18(22)24-14-7-10(3)6-13(20)8-11(4)16(21)17-15(14)12(5)19(23)25-17/h6,8,14-17,21H,1,5,7H2,2-4H3/b10-6+,11-8-/t14-,15+,16-,17-/m0/s1
- Isomeric Smiles
- C/C/1=C\C(=O)/C=C(\[C@@H]([C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)C)C(=C)C(=O)O2)O)/C
- Cas Id
- Ob Score
- Mol Logp
- 1.7984
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6060
- Polar Surface Area
- 89.9000
- Molecular Volume
- 282.6300
- Alogp
- 2.7660
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Molephantin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Molephantin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Molephantin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Molephantin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
葇毛地胆草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ROU MAO DI DAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hawaiian Elephantfoot
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
C09512
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09512
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6962
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6962
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL359987
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL359987
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27107375
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27107375
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
葇毛地胆草ROU MAO DI DAN CAOHawaiian ElephantfootC09512CHEBI:6962CHEMBL359987Q27107375
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035629
Tcmid
14888
Tcm Id
2588203782037923350
Pub Chem
5281484118701563
Tcmbank
TCMBANKIN011710TCMBANKIN042383
Etcm Ingredient
Molephantin
Itcmdb Generated
ITX-INGREDIENT-02ADCFC462CFITX-INGREDIENT-C7FE58F2BF33
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.63907
Jx
2.40865
Jy
2.53058
Bic
0.72141
Cic
1.00477
Phi
5.66966
Sic
0.78363
Log D
2.766
Sc 0
25
Sc 1
26
Sc 2
38
Alog P
2.766
Chi 0
18.8864
Chi 1
11.612
Chi 2
11.2842
In Ch I
InChI=1S/C19H22O6/c1-9(2)18(22)24-14-7-10(3)6-13(20)8-11(4)16(21)17-15(14)12(5)19(23)25-17/h6,8,14-17,21H,1,5,7H2,2-4H3/b10-6+,11-8-/t14-,15+,16-,17-/m0/s1
Mol Wt
346.3790000000001
Pmi X
313.683
Energy
119.49
Sc 3 C
11
Sc 3 P
48
Smiles
CC1=CC(=O)C=C(C(C2C(C(C1)OC(=O)C(=C)C)C(=C)C(=O)O2)O)C
Zagreb
128
Chi 3 C
2.41655
Chi 3 P
8.85688
Chi V 0
14.5739
Chi V 1
7.95118
Chi V 2
6.57541
Kappa 1
21.3018
Kappa 2
8.79224
Kappa 3
5.04166
Mol Log P
1.7984
Sc 3 Ch
0
Alog P Mr
91.779
Chi 3 Ch
0
Dipole X
2.65738
Dipole Y
-0.90302
Dipole Z
2.0558
Iac Mean
1.41995
In Ch Ikey
LXINRHXYVUTAMQ-UKKSPWLWSA-N
Is Chiral
0
Tcm Name
葇毛地胆草
Admet Bbb
-0.732
Chi V 3 C
1.14655
Chi V 3 P
4.3285
Es Sum D O
36.041
Es Sum T N
0
E Adj Equ
342.861
E Adj Mag
474.842
Hba Count
5
Hbd Count
1
Iac Total
66.7378
Jurs Rasa
0.6561
Jurs Rncg
0.17177
Jurs Rncs
5.59505
Jurs Rpcg
0.25518
Jurs Rpcs
2.15717
Jurs Rpsa
0.34389
Jurs Sasa
519.048
Jurs Tasa
340.552
Jurs Tpsa
178.496
Num Atoms
25
Num Bonds
26
Num Rings
2
Shadow Xy
94.7945
Shadow Xz
52.6721
Shadow Yz
41.574
Shadow Nu
2.47294
Tcm Name2
ROU MAO DI DAN CAO
V Adj Equ
258.347
V Adj Mag
296.423
Mol2 Path
/TCM_database/2007_3d_all/14896.mol2
Reference
4, 658
Chi V 3 Ch
0
Dipole Mag
3.479
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
10.532
Es Sum Ss O
10.753
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.1784
Kappa 2 Am
7.39069
Kappa 3 Am
4.09537
Num Hdonors
1
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
7.293
Es Sum Dds N
0
Es Sum Ds Ch
2.721
Es Sum Dss C
-0.177
Es Sum S Ch3
4.822
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-411.327
Jurs Dpsa 3
71.9267
Jurs Fnsa 1
0.89623
Jurs Fnsa 2
-2.01381
Jurs Fnsa 3
-0.12556
Jurs Fpsa 1
0.10376
Jurs Fpsa 2
0.11745
Jurs Fpsa 3
0.01301
Jurs Pnsa 1
465.188
Jurs Pnsa 2
-1045.26
Jurs Pnsa 3
-65.1709
Jurs Ppsa 1
53.8603
Jurs Ppsa 3
6.75584
Jurs Wnsa 1
241.455
Jurs Wnsa 2
-542.541
Jurs Wnsa 3
-33.8268
Jurs Wpsa 1
27.9561
Jurs Wpsa 3
3.5066
Num Pi Bonds
0
Tcm Name En
Hawaiian Elephantfoot
Admet Psa 2 D
90.578
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.209
Es Sum Ss Nh2
0
Es Sum Sss Ch
-3.699
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
2.766
Admet Ext Ppb
-2.15805
Drug Likeness
0.606
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
2
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
7
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
6
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
14
Organic Count
25
Rad Of Gyration
2.89423
Shadow Xyfrac
0.60576
Shadow Xzfrac
0.67487
Shadow Yzfrac
0.65698
Strain Energy
71.32
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
346.142
Molecular Sasa
534.457
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
13.8927
Shadow Ylength
11.264
Shadow Zlength
5.61785
Admet Bbb Level
3
Isomeric Smiles
C/C/1=C\C(=O)/C=C(\[C@@H]([C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)C)C(=C)C(=O)O2)O)/C
Molecular Savol
468.317
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.82602
Admet Solubility
-3.971
Canonical Smiles
CC1=CC(=O)C=C(C(C2C(C(C1)OC(=O)C(=C)C)C(=C)C(=O)O2)O)C
Herb Alias Names
CHEBI:6962CHEMBL359987C09512Q27107375
Minimized Energy
48.17
Molecular Weight
346.140
Molecular Volume
282.63
Molecular Weight
346.4 g/mol
Num Macro Chains
0
Molecular Formula
C19H22O6
Molecular Formula
C19H22O6
Molecular Formula
C19H22O6
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
25
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
144.732
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-3.974
Admet Ext Hepatotoxic
-5.39517
Admet Unknown Alog P98
0
Molecular Surface Area
363.7
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
89.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.27
Admet Ext Ppb Applicability#Md
11.0078
Fda Maximum Daily Dose (Fdamdd)
0.541
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.48503
Admet Ext Ppb Applicability#Mdpvalue
0.482704
Molecular Fractional Polar Surface Area
0.247
Admet Ext Hepatotoxic Applicability#Md
10.9956
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.231938
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.006285
Quantitative Estimate Of Drug Likeness（Qed）
0.564